methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate

C14H17ClFNO2 — CID 102609431

IUPACmethyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-19-14(18)10-3-2-6-17(8-10)9-11-7-12(16)4-5-13(11)15/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m0/s1
InChIKeyGNHMDKZQONBFBS-JTQLQIEISA-N
MW285.75 g/mol
LogP2.86
Rot. Bonds3

About methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate

methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 102609431) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID102609431
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Namemethyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-19-14(18)10-3-2-6-17(8-10)9-11-7-12(16)4-5-13(11)15/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m0/s1
InChIKeyGNHMDKZQONBFBS-JTQLQIEISA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate (CID 102609431) is methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is GNHMDKZQONBFBS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-19-14(18)10-3-2-6-17(8-10)9-11-7-12(16)4-5-13(11)15/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate?
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 285.75 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 102609431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).